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qp2/src
History
Kevin Gasperich 17b9b423a9 working on complex cipsi
2020-02-27 18:46:22 -06:00
..
ao_basis
significant restructuring of complex int parts
2020-02-12 16:34:32 -06:00
ao_one_e_ints
updated converters and fixed ao df ints
2020-02-17 16:16:46 -06:00
ao_two_e_erf_ints
added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f
2019-05-27 15:17:10 +02:00
ao_two_e_ints
cleanup
2020-02-18 14:20:49 -06:00
aux_quantities
added the definition of the input density in the AO basis
2019-04-09 00:10:01 +02:00
becke_numerical_grid
changed some radiis for DFT
2019-08-30 20:00:29 +02:00
bitmask
rename periodic -> complex
2020-02-11 18:23:34 -06:00
casscf
added EZFIO.cfg and test file for casscf
2019-10-28 16:11:23 +01:00
cipsi
working on complex cipsi
2020-02-27 18:46:22 -06:00
cis
Fixed tests
2020-02-05 11:48:44 +01:00
cisd
Fixed tests
2020-02-05 11:48:44 +01:00
davidson
working on complex cipsi
2020-02-27 18:46:22 -06:00
davidson_dressed
Initial commit
2019-01-25 11:39:31 +01:00
davidson_undressed
Initial commit
2019-01-25 11:39:31 +01:00
density_for_dft
adding all states routines properly
2019-07-01 17:33:11 +02:00
determinants
Merge branch 'dev' into features_periodic
2020-02-26 10:54:38 +01:00
dft_keywords
Develop (#10)
2019-02-22 19:19:58 +01:00
dft_one_e
fixed bug in HF_exchange
2019-09-26 17:03:47 +02:00
dft_utils_in_r
changed some radiis for DFT
2019-08-30 20:00:29 +02:00
dft_utils_one_e
Merge Master (#69)
2019-10-21 16:45:00 +02:00
dressing
Initial commit
2019-01-25 11:39:31 +01:00
dummy
Develop (#15)
2019-03-07 16:29:06 +01:00
electrons
Initial commit
2019-01-25 11:39:31 +01:00
ezfio_files
Merge pull request #76 from QuantumPackage/features_emsl
2020-02-12 14:39:15 -06:00
fci
working on complex cipsi
2020-02-26 17:01:41 -06:00
functionals
Develop (#15)
2019-03-07 16:29:06 +01:00
generators_cas
Fixed small bugs
2019-06-27 23:46:30 +02:00
generators_full
started complex h_apply
2020-02-25 09:11:16 -06:00
hartree_fock
updated converters and fixed ao df ints
2020-02-17 16:16:46 -06:00
iterations
Printing of components of energy:
2019-06-05 15:38:05 +02:00
kohn_sham
Develop (#10)
2019-02-22 19:19:58 +01:00
kohn_sham_rs
Fixing tests
2020-02-05 13:11:04 +01:00
mo_basis
fixed ao to mo 3idx transformation
2020-02-19 12:13:24 -06:00
mo_guess
rename periodic -> complex
2020-02-11 18:23:34 -06:00
mo_one_e_ints
cleanup complex mo one e ints
2020-02-20 15:38:02 -06:00
mo_two_e_erf_ints
Initial commit
2019-01-25 11:39:31 +01:00
mo_two_e_ints
fixed wrong index type
2020-02-24 11:34:31 -06:00
mpi
complex zmq determinants
2020-02-24 16:36:56 -06:00
nuclei
rename periodic -> complex
2020-02-11 18:23:34 -06:00
perturbation
Develop (#10)
2019-02-22 19:19:58 +01:00
pseudo
Initial commit
2019-01-25 11:39:31 +01:00
psiref_cas
Initial commit
2019-01-25 11:39:31 +01:00
psiref_utils
Initial commit
2019-01-25 11:39:31 +01:00
scf_utils
updated converters and fixed ao df ints
2020-02-17 16:16:46 -06:00
selectors_cassd
Warnings in documentation
2019-01-29 17:09:08 +01:00
selectors_full
working on complex cipsi
2020-02-26 17:01:41 -06:00
selectors_utils
working on complex cipsi
2020-02-26 17:01:41 -06:00
single_ref_method
Initial commit
2019-01-25 11:39:31 +01:00
tools
Merge alors
2019-10-24 13:56:53 +02:00
two_body_rdm
Shortened file names
2019-10-28 18:24:48 +01:00
utils
complex qr
2020-02-25 16:19:07 -06:00
utils_complex
working on complex cipsi
2020-02-27 18:46:22 -06:00
zmq
complex zmq determinants
2020-02-24 16:36:56 -06:00
README.rst
Initial commit
2019-01-25 11:39:31 +01:00

README.rst 

==========================
The core modules of the QP
==========================